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Information card for entry 1556770
Preview
| Coordinates | 1556770.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C12 H13 N O6 |
|---|---|
| Calculated formula | C12 H13 N O6 |
| SMILES | C(=O)(c1cc(cc(c1)O)O)O.C1(=O)CCCC(=O)N1 |
| Title of publication | Do carboximide-carboxylic acid combinations form co-crystals? The role of hydroxyl substitution on the formation of co-crystals and eutectics. |
| Authors of publication | Kaur, Ramanpreet; Gautam, Raj; Cherukuvada, Suryanarayan; Guru Row, Tayur N. |
| Journal of publication | IUCrJ |
| Year of publication | 2015 |
| Journal volume | 2 |
| Journal issue | Pt 3 |
| Pages of publication | 341 - 351 |
| a | 6.6761 ± 0.0003 Å |
| b | 9.1128 ± 0.0004 Å |
| c | 10.9447 ± 0.0004 Å |
| α | 93.397 ± 0.003° |
| β | 107.694 ± 0.003° |
| γ | 108.173 ± 0.004° |
| Cell volume | 593.92 ± 0.05 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0334 |
| Residual factor for significantly intense reflections | 0.0312 |
| Weighted residual factors for significantly intense reflections | 0.0869 |
| Weighted residual factors for all reflections included in the refinement | 0.0884 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.058 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1556770.cif |
| 246055 | 2019-12-26 | cif/ Adding structures of 1556760, 1556761, 1556762, 1556763, 1556764, 1556765, 1556766, 1556767, 1556768, 1556769, 1556770 via cif-deposit CGI script. |
1556770.cif |
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Users of the data should acknowledge the original authors of the
structural data.